Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 1100 | 1067 | -8 | A' | 1075 | |||
2 | A' | 679 | 659 | -147 | A' | 806 | |||
3 | A' | 373 | 362 | -98 | A' | 460 | |||
4 | A' | 306 | 297 | -44 | A' | 341 | |||
5 | A' | 238 | 230 | -38 | A' | 268 | |||
6 | A' | 151 | 146 | -16 | A' | 162 | |||
7 | A" | 728 | 706 | -48 | A" | 754 | |||
8 | A" | 284 | 276 | -32 | A" | 308 | |||
9 | A" | 177 | 171 | -25 | A" | 196 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.